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(S)-6-[(3,5-二甲基-1H-吡唑-4-基)甲基]-5-[(4-羟基异唑烷-2-基)羰基]-1-异丁基-3-甲基噻吩并[2,3-D]嘧啶-2,4(1H,3H)-二酮 | 496791-37-8

(S)-6-[(3,5-二甲基-1H-吡唑-4-基)甲基]-5-[(4-羟基异唑烷-2-基)羰基]-1-异丁基-3-甲基噻吩并[2,3-D]嘧啶-2,4(1H,3H)-二酮
AR-C155858
496791-37-8
C21H27N5O5S
461.5346
简介
AR-C155858是选择性的单羧酸转运蛋白 MCT1 和 MCT2 抑制剂,Ki 分别为2.3 nM和10 nM。
名称和标识符
MDL MFCD22124476
InChIKey ISIVOJWVBJIOFM-ZDUSSCGKSA-N
Inchi 1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m0/s1
SMILES S1C(C([H])([H])C2C(C([H])([H])[H])=NN([H])C=2C([H])([H])[H])=C(C(N2C([H])([H])[C@@]([H])(C([H])([H])O2)O[H])=O)C2C(N(C([H])([H])[H])C(N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=2)=O)=O
别名信息
- 中文别名 -
  • (S)-6-[(3,5-二甲基-1H-吡唑-4-基)甲基]-5-[(4-羟基异噁唑啉-2-基)羰基]-1-异丁基-3-甲基噻吩并[2,3-d]嘧啶-2,4(1h,3h)-二酮
  • (S)-6-[(3,5-二甲基-1H-吡唑-4-基)甲基]-5-[(4-羟基异唑烷-2-基)羰基]-1-异丁基-3-甲基噻吩并[2,3-D]嘧啶-2,4(1H,3H)-二酮
  • (S)-6-[(3,5-二甲基-1H-吡唑-4-基)甲基]-5-[(4-羟基异噁唑烷-2-基)羰基]-1-异丁基-3-甲基噻吩并[2,3-d]嘧啶-2,4(1H,3H)-二酮
- 英文别名 -
  • 4-Isoxazolidinol, 2-[[6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydro-3-methyl- 1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]carbonyl]-, (4S)-
  • AR-C155858
  • 4-Isoxazolidinol, 2-[[6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydro-3-methyl- 1-(2-methylpropyl)-2,4-dioxothi
  • 4-Isoxazolidinol, 2-[[6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydro-3-methyl- 1-...
  • 4-Isoxazolidinol,2-[[6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydro-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]carbonyl]-, (4S)-
  • 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione
  • AR C155858
  • CHEMBL375166
  • CS-0540
  • HY-13248
  • SureCN3826451
  • Thienopyrimidine-2,4-dione, 13
  • (S)-6-[(3,5-Dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-hydroxyisoxazolidin-2-yl)carbonyl]-1-isobutyl-3-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
  • 6-[(3,5-Dimethyl-1H-pyrazol-4-yl)methyl]-5-[[(4S)-4-hydroxy-2-isoxazolidinyl]carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
  • ISIVOJWVBJIOFM-ZDUSSCGKSA-N
  • BDBM21998
  • BCP13211
  • AB0071204
  • 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[(
  • (S)-6-((3,5-dimethyl-1H-pyrazol-4-yl)methyl)-5-(4-hydroxyisoxazolidine-2-carbonyl)-1-isobutyl-3-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
物化性质
实验特性
熔点 198-202°C
密度 1.395
计算特性
氢键供体数量 2
氢键受体数量 7
可旋转化学键数量 5
重原子数量 32
复杂度 769
疏水参数计算参考值(XlogP) 1.9
拓扑分子极性表面积 147
化合物详情(旧版)

SMILES

CC(C)CN1C2=C(C(=O)N(C)C1=O)C(C(=O)N3C[C@H](O)CO3)=C(CC4C(C)=NNC=4C)S2

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